# proto-file: third_party/google_research/google_research/smu/dataset.proto
# proto-message: MultipleMolecules
molecules {
  mol_id: 899651001
  original_molecule_index: 1
  ini_geo {
    atompos {
      x: 2.012558
      y: 0.127934
      z: 0.106203
    }
    atompos {
      x: 1.42372
      y: -0.798409
      z: -1.475876
    }
    atompos {
      x: 1.42372
      y: -0.93995
      z: 1.596441
    }
    atompos {
      x: 3.934977
      y: 0.017763
      z: 0.1011
    }
    energy {
      val: -56.494308
    }
    gnorm {
      val: 0.010309
    }
  }
  opt_geo {
    atompos {
      x: 2.018289
      y: 0.11169
      z: 0.105457
    }
    atompos {
      x: 1.42332
      y: -0.792586
      z: -1.472857
    }
    atompos {
      x: 1.423344
      y: -0.933863
      z: 1.593953
    }
    atompos {
      x: 3.930022
      y: 0.022097
      z: 0.101315
    }
    energy {
      val: -56.494403
    }
    gnorm {
      val: 4.6e-05
    }
    enuc {
      val: 11.949906
    }
    brot {
      val: 189964.859
      val: 298504.0
      val: 298504.75
    }
  }
  prop {
    calc {
      which_database: STANDARD
    }
    vib_intens {
      val: 0.0
      val: 0.0
      val: 0.0
      val: 0.0
      val: 0.0
      val: 0.0
      val: 211.8
      val: 29.4
      val: 29.4
      val: 0.5
      val: 0.2
      val: 0.2
    }
    spe_std_pbe0d3_6311gd {
      val: -56.494403
    }
    spe_check_pbe0_6311gd_tmol {
      val: -56.494382
    }
    spe_check_pbe0_6311gd_mrcc {
      val: -56.494401
    }
    spe_check_pbe0_6311gd_orca {
      val: -56.494392
    }
    spe_stdcat_pbe0_6311gd_tmol {
      val: -56.103871
    }
    spe_stdcat_pbe0_6311gd_mrcc {
      val: -56.103869
    }
    spe_stdcat_pbe0_6311gd_orca {
      val: -56.103882
    }
    spe_std_pbe0_augpc1 {
      val: -56.48416
    }
    spe_std_hf_631gd {
      val: -56.183449
    }
    spe_std_b3lyp_631ppgdp {
      val: -56.565847
    }
    spe_std_b3lyp_augpcs1 {
      val: -56.555139
    }
    spe_std_pbe0_631ppgdp {
      val: -56.494458
    }
    spe_std_pbe0_augpcs1 {
      val: -56.483279
    }
    spe_std_hf_tzvp {
      val: -56.216088
    }
    spe_std_mp2_tzvp {
      val: -56.415907
    }
    spe_std_cc2_tzvp {
      val: -56.417346
    }
    spe_std_hf_3 {
      val: -56.21781
    }
    spe_std_mp2_3 {
      val: -56.452953
    }
    spe_std_hf_4 {
      val: -56.223036
    }
    spe_std_mp2_4 {
      val: -56.474625
    }
    spe_std_hf_34 {
      val: -56.224309
    }
    spe_std_mp2_34 {
      val: -56.489538
    }
    spe_std_hf_cvtz {
      val: -56.218039
    }
    spe_std_mp2full_cvtz {
      val: -56.505256
    }
    spe_std_hf_2sp {
      val: -56.154802
    }
    spe_std_mp2_2sp {
      val: -56.26926
    }
    spe_std_ccsd_2sp {
      val: -56.282519
    }
    spe_std_ccsd_t_2sp {
      val: -56.283944
    }
    spe_std_hf_2sd {
      val: -56.176057
    }
    spe_std_mp2_2sd {
      val: -56.34317
    }
    spe_std_ccsd_2sd {
      val: -56.359108
    }
    spe_std_ccsd_t_2sd {
      val: -56.361417
    }
    spe_std_hf_3psd {
      val: -56.192382
    }
    spe_std_mp2_3psd {
      val: -56.386093
    }
    spe_std_ccsd_3psd {
      val: -56.399791
    }
    spe_comp_b5 {
      val: -56.55762
    }
    spe_comp_b6 {
      val: -56.558975
    }
    vib_zpe {
      val: 22.05
    }
    orb_ehomo_pbe0_6311gd {
      val: -0.26759
    }
    orb_elumo_pbe0_6311gd {
      val: 0.05387
    }
    orb_ehomo_pbe0_augpc1 {
      val: -0.28518
    }
    orb_elumo_pbe0_augpc1 {
      val: -0.00811
    }
    orb_ehomo_pbe0_631ppgdp {
      val: -0.28066
    }
    orb_elumo_pbe0_631ppgdp {
      val: -0.00571
    }
    orb_ehomo_pbe0_augpcs1 {
      val: -0.28501
    }
    orb_elumo_pbe0_augpcs1 {
      val: -0.00808
    }
    orb_ehomo_b3lyp_631ppgdp {
      val: -0.27169
    }
    orb_elumo_b3lyp_631ppgdp {
      val: -0.0171
    }
    orb_ehomo_b3lyp_augpcs1 {
      val: -0.27625
    }
    orb_elumo_b3lyp_augpcs1 {
      val: -0.01813
    }
    orb_ehomo_hf_631gd {
      val: -0.42119
    }
    orb_elumo_hf_631gd {
      val: 0.2229
    }
    orb_ehomo_hf_tzvp {
      val: -0.42638
    }
    orb_elumo_hf_tzvp {
      val: 0.12784
    }
    orb_ehomo_hf_3 {
      val: -0.4263
    }
    orb_elumo_hf_3 {
      val: 0.13721
    }
    orb_ehomo_hf_4 {
      val: -0.42849
    }
    orb_elumo_hf_4 {
      val: 0.11145
    }
    orb_ehomo_hf_cvtz {
      val: -0.42644
    }
    orb_elumo_hf_cvtz {
      val: 0.13712
    }
    exc_ene_cc2_tzvp {
      val: 0.25715
      val: 0.34258
      val: 0.34258
      val: 0.46739
      val: 0.46739
    }
    exc_os_cc2_tzvp {
      val: 0.0642
      val: 0.02805
      val: 0.02835
      val: 0.22097
      val: 0.22097
    }
    nmr_pbe0_631ppgdp {
      val: 272.9856
      val: 31.7872
      val: 31.7872
      val: 31.7872
      prec: 0.0128
      prec: 0.0016
      prec: 0.0016
      prec: 0.0016
    }
    nmr_pbe0_augpcs1 {
      val: 261.76
      val: 31.5024
      val: 31.5024
      val: 31.5024
      prec: 0.0128
      prec: 0.0016
      prec: 0.0016
      prec: 0.0016
    }
    nmr_b3lyp_631ppgdp {
      val: 270.0928
      val: 31.856
      val: 31.856
      val: 31.856
      prec: 0.0128
      prec: 0.0016
      prec: 0.0016
      prec: 0.0016
    }
    nmr_b3lyp_augpcs1 {
      val: 258.752
      val: 31.5776
      val: 31.5776
      val: 31.5776
      prec: 0.0128
      prec: 0.0016
      prec: 0.0016
      prec: 0.0016
    }
    chg_mul_pbe0_augpc1 {
      val: -0.7968
      val: 0.2656
      val: 0.2656
      val: 0.2656
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
    }
    chg_mul_hf_631gd {
      val: -1.0159
      val: 0.3387
      val: 0.3387
      val: 0.3387
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
    }
    chg_loe_pbe0_augpc1 {
      val: -0.0637
      val: 0.0212
      val: 0.0212
      val: 0.0212
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
    }
    chg_loe_hf_631gd {
      val: -0.7001
      val: 0.2334
      val: 0.2334
      val: 0.2334
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
    }
    chg_nat_pbe0_augpc1 {
      val: -1.111
      val: 0.3703
      val: 0.3703
      val: 0.3703
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
    }
    chg_nat_hf_631gd {
      val: -1.1127
      val: 0.3709
      val: 0.3709
      val: 0.3709
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
    }
    partial_charges_paboon_pbe0_aug_pc_1 {
      val: -0.3677
      val: 0.1226
      val: 0.1226
      val: 0.1226
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
    }
    partial_charges_paboon_hf_6_31gd {
      val: -0.4802
      val: 0.1601
      val: 0.1601
      val: 0.1601
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
    }
    chg_esp_pbe0_augpc1 {
      val: -0.8755
      val: 0.2919
      val: 0.2918
      val: 0.2918
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
    }
    chg_esp_hf_631gd {
      val: -1.0861
      val: 0.3621
      val: 0.362
      val: 0.362
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
    }
    elec_pol_pbe0_augpc1 {
      xx: 13.79541
      yy: 15.21574
      zz: 13.59549
      xy: -0.57441
      xz: -0.02639
      yz: 0.07456
    }
    elec_dip_pbe0_augpc1 {
      x: 0.19879
      y: -0.56161
      z: -0.02587
    }
    elec_dip_hf_631gd {
      x: 0.25478
      y: -0.71985
      z: -0.03316
    }
    elec_qua_pbe0_augpc1 {
      xx: -4.17011
      yy: -6.68592
      zz: -4.75444
      xy: -0.46881
      xz: -0.00166
      yz: -0.14572
    }
    elec_qua_hf_631gd {
      xx: -3.69318
      yy: -6.2398
      zz: -4.53752
      xy: -0.87519
      xz: -0.01476
      yz: -0.15111
    }
    elec_oct_pbe0_augpc1 {
      xxx: -26.61548
      yyy: 0.109
      zzz: -1.57797
      xxy: 0.41575
      xxz: -0.39919
      xyy: -14.11922
      yyz: -0.56677
      xzz: -10.71791
      yzz: -1.08983
      xyz: -0.20411
    }
    elec_oct_hf_631gd {
      xxx: -24.14945
      yyy: -0.79479
      zzz: -1.54194
      xxy: -0.83739
      xxz: -0.40907
      xyy: -13.03533
      yyz: -0.54402
      xzz: -10.18653
      yzz: -1.3029
      xyz: -0.21958
    }
    compute_cluster_info: "Stage 1  Host IP:   XXX.YYY.200.101\nStage 1  Cluster:   alchemy      \nStage 1  Cores:        24\nStage 1  CPU type:     23\nStage 2  Host IP:   XXX.YYY.200.114\nStage 2  Cluster:   alchemy      \nStage 2  Cores:        24\nStage 2  CPU type:     23\n"
    symmetry_used_in_calculation: false
    number_imaginary_frequencies: 0
    number_of_optimization_runs: 1
    wf_diag_d1_2sp {
      val: 0.0101
    }
    wf_diag_t1_2sp {
      val: 0.006
    }
    wf_diag_t1_2sd {
      val: 0.006
    }
    wf_diag_t1_3psd {
      val: 0.0074
    }
    calculation_statistics {
      computing_location: "Geo"
      timings: "1"
    }
    calculation_statistics {
      computing_location: "Force"
      timings: "0"
    }
    calculation_statistics {
      computing_location: "MP2"
      timings: "1"
    }
    calculation_statistics {
      computing_location: "CC"
      timings: "1"
    }
    calculation_statistics {
      computing_location: "Polar"
      timings: "0"
    }
    calculation_statistics {
      computing_location: "Elec"
      timings: "0"
    }
    calculation_statistics {
      computing_location: "NMRs"
      timings: "0"
    }
    calculation_statistics {
      computing_location: "NMRl"
      timings: "0"
    }
    calculation_statistics {
      computing_location: "Exci"
      timings: "0"
    }
    calculation_statistics {
      computing_location: "IP"
      timings: "0"
    }
    spe_comp_eccsd {
      val: -56.498168
    }
    at2_gen_t1_exc {
    }
    at2_gen_bsr_left {
      val: " molecule"
    }
    at2_gen_bsr_right {
      val: " 1 NH3"
    }
    at2_std_b5_ereac {
      val: -0.0
    }
    at2_um_b5_ereac {
      val: -0.0
    }
    at2_um_b5_ereac_unc {
    }
    at2_std_b6_ereac {
      val: -0.0
    }
    at2_um_b6_ereac {
      val: -0.0
    }
    at2_um_b6_ereac_unc {
    }
    at2_std_eccsd_ereac {
      val: -0.0
    }
    at2_um_eccsd_ereac {
      val: -0.0
    }
    at2_um_eccsd_ereac_unc {
    }
    at2_std_b5_eae {
      val: 297.71
    }
    at2_um_b5_eae {
      val: 297.82
    }
    at2_um_b5_eae_unc {
      val: 0.12
    }
    at2_std_b6_eae {
      val: 297.71
    }
    at2_um_b6_eae {
      val: 297.83
    }
    at2_um_b6_eae_unc {
      val: 0.12
    }
    at2_std_eccsd_eae {
      val: 297.71
    }
    at2_um_eccsd_eae {
      val: 297.83
    }
    at2_um_eccsd_eae_unc {
      val: 0.12
    }
    at2_std_b5_ea0 {
      val: 276.12
    }
    at2_um_b5_ea0 {
      val: 276.26
    }
    at2_um_b5_ea0_unc {
      val: 0.33
    }
    at2_std_b6_ea0 {
      val: 276.12
    }
    at2_um_b6_ea0 {
      val: 276.26
    }
    at2_um_b6_ea0_unc {
      val: 0.33
    }
    at2_std_eccsd_ea0 {
      val: 276.12
    }
    at2_um_eccsd_ea0 {
      val: 276.26
    }
    at2_um_eccsd_ea0_unc {
      val: 0.33
    }
    at2_std_b5_hf0 {
      val: -8.75
    }
    at2_um_b5_hf0 {
      val: -8.89
    }
    at2_um_b5_hf0_unc {
      val: 0.33
    }
    at2_std_b6_hf0 {
      val: -8.75
    }
    at2_um_b6_hf0 {
      val: -8.89
    }
    at2_um_b6_hf0_unc {
      val: 0.33
    }
    at2_std_eccsd_hf0 {
      val: -8.75
    }
    at2_um_eccsd_hf0 {
      val: -8.89
    }
    at2_um_eccsd_hf0_unc {
      val: 0.33
    }
    at2_std_b5_hf298 {
      val: -10.43
    }
    at2_um_b5_hf298 {
      val: -10.57
    }
    at2_um_b5_hf298_unc {
      val: 0.35
    }
    at2_std_b6_hf298 {
      val: -10.44
    }
    at2_um_b6_hf298 {
      val: -10.57
    }
    at2_um_b6_hf298_unc {
      val: 0.35
    }
    at2_std_eccsd_hf298 {
      val: -10.43
    }
    at2_um_eccsd_hf298 {
      val: -10.57
    }
    at2_um_eccsd_hf298_unc {
      val: 0.35
    }
    at2_std_zpe {
      val: 21.59
    }
    at2_um_zpe {
      val: 21.57
    }
    at2_um_zpe_unc {
      val: 0.3
    }
    vib_freq {
      val: 0.0
      val: 0.0
      val: 0.0
      val: 0.0
      val: 0.0
      val: 0.0
      val: 1129.0
      val: 1756.1
      val: 1756.1
      val: 3508.1
      val: 3639.1
      val: 3639.1
    }
    vib_mode {
      disp {
        x: 0.0047
        y: 0.3986
        z: -0.0154
      }
      disp {
        x: 0.022
        y: 0.0081
        z: 0.2018
      }
      disp {
        x: 0.035
        y: 0.7384
        z: 0.2354
      }
      disp {
        x: 0.0069
        y: 0.4446
      }
    }
    vib_mode {
      disp {
        x: 0.014
        y: -0.0455
        z: 0.3313
      }
      disp {
        x: -0.3039
        y: -0.2297
        z: 0.5566
      }
      disp {
        x: 0.241
        y: 0.1725
        z: 0.5752
      }
      disp {
        x: 0.0098
        y: -0.1194
      }
    }
    vib_mode {
      disp {
        x: 0.0388
        y: -0.0894
        z: -0.1238
      }
      disp {
        x: 0.1409
        y: -0.7578
        z: 0.2206
      }
      disp {
        x: 0.006
        y: 0.5022
        z: 0.2786
      }
      disp {
        x: 0.042
        y: -0.0272
      }
    }
    vib_mode {
      disp {
        x: -0.0217
        y: -0.0071
        z: 0.0745
      }
      disp {
        x: 0.5864
        y: -0.1468
        z: -0.0747
      }
      disp {
        x: -0.3333
        y: -0.035
        z: -0.0696
      }
      disp {
        x: -0.0081
        y: 0.2566
        z: 0.6632
      }
    }
    vib_mode {
      disp {
        x: 0.4643
        y: 0.015
        z: 0.0255
      }
      disp {
        x: 0.4757
        y: 0.188
        z: -0.0779
      }
      disp {
        x: 0.5031
        y: -0.1783
        z: -0.0948
      }
      disp {
        x: 0.4666
        y: 0.0654
      }
    }
    vib_mode {
      disp {
        x: -0.0569
        y: -0.0213
        z: -0.0033
      }
      disp {
        x: 0.127
        y: -0.1918
        z: 0.025
      }
      disp {
        x: 0.5149
        y: -0.3144
        z: 0.0194
      }
      disp {
        x: -0.0222
        y: 0.7294
        z: -0.2142
      }
    }
    vib_mode {
      disp {
        x: 0.0385
        y: -0.1088
        z: -0.005
      }
      disp {
        x: -0.2757
        y: 0.4777
        z: -0.157
      }
      disp {
        x: -0.2757
        y: 0.4613
        z: 0.2003
      }
      disp {
        x: 0.0164
        y: 0.5726
        z: 0.0264
      }
    }
    vib_mode {
      disp {
        x: 0.0563
        y: 0.0213
        z: -0.0293
      }
      disp {
        x: -0.6127
        y: -0.2488
        z: 0.3758
      }
      disp {
        x: -0.2135
        y: -0.2854
        z: -0.3238
      }
      disp {
        x: 0.0434
        y: 0.2383
        z: 0.3557
      }
    }
    vib_mode {
      disp {
        x: -0.0286
        y: -0.0073
        z: -0.0602
      }
      disp {
        x: -0.1843
        y: 0.2069
        z: -0.0918
      }
      disp {
        x: 0.6031
        y: 0.0551
        z: 0.255
      }
      disp {
        x: -0.022
        y: -0.1601
        z: 0.6726
      }
    }
    vib_mode {
      disp {
        x: 0.0126
        y: -0.0355
        z: -0.0017
      }
      disp {
        x: 0.2011
        y: 0.2341
        z: 0.4876
      }
      disp {
        x: 0.201
        y: 0.2778
        z: -0.4638
      }
      disp {
        x: -0.5766
        y: -0.0187
        z: -0.0009
      }
    }
    vib_mode {
      disp {
        x: 0.0503
        y: 0.0151
        z: 0.0592
      }
      disp {
        x: -0.2471
        y: -0.3667
        z: -0.6601
      }
      disp {
        x: 0.096
        y: 0.1381
        z: -0.1807
      }
      disp {
        x: -0.5485
        y: 0.0189
        z: 0.0183
      }
    }
    vib_mode {
      disp {
        x: 0.0551
        y: 0.0219
        z: -0.0524
      }
      disp {
        x: 0.074
        y: 0.0882
        z: 0.1336
      }
      disp {
        x: -0.2394
        y: -0.4151
        z: 0.6099
      }
      disp {
        x: -0.6002
        y: 0.0223
        z: -0.0148
      }
    }
  }
  bond_topo {
    atom: ATOM_N
    atom: ATOM_H
    atom: ATOM_H
    atom: ATOM_H
    bond {
      atom_b: 1
      bond_type: BOND_SINGLE
    }
    bond {
      atom_b: 2
      bond_type: BOND_SINGLE
    }
    bond {
      atom_b: 3
      bond_type: BOND_SINGLE
    }
    smiles: "N"
    topo_id: 899651
    info: 1
  }
}
